8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal

C22H41N5O3S — CID 170755119

IUPAC8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal
SMILESCNC1=NS(=O)N=C1NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C22H41N5O3S/c1-23-21-22(26-31(30)25-21)24-15-14-18-27(16-10-6-2-4-8-12-19-28)17-11-7-3-5-9-13-20-29/h19-20H,2-18H2,1H3,(H,23,25)(H,24,26)
InChIKeyMFNGPWYNJTZVFP-UHFFFAOYSA-N
MW455.67 g/mol
LogP2.96
Rot. Bonds20

About 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal

8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal (PubChem CID 170755119) has the molecular formula C22H41N5O3S and a molecular weight of 455.67 g/mol. Its IUPAC name is 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal.

Molecular Properties

Compound Name8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal
PubChem CID170755119
Molecular FormulaC22H41N5O3S
Molecular Weight455.67 g/mol
Exact Mass455.29
IUPAC Name8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal
SMILESCNC1=NS(=O)N=C1NCCCN(CCCCCCCC=O)CCCCCCCC=O
InChIInChI=1S/C22H41N5O3S/c1-23-21-22(26-31(30)25-21)24-15-14-18-27(16-10-6-2-4-8-12-19-28)17-11-7-3-5-9-13-20-29/h19-20H,2-18H2,1H3,(H,23,25)(H,24,26)
InChIKeyMFNGPWYNJTZVFP-UHFFFAOYSA-N
XLogP2.96
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal with MolForge

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Related Compounds

5-(didecylamino)pentanal
CID 162037939
10-[4-hydroxybutyl(10-oxodecyl)amino]decanal
CID 170733192
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005
ethane;8-(methylamino)octanal
CID 164864481
ethane;9-(methylamino)nonanal
CID 164864319
9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
CID 156710116
methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
CID 168894509
6-[methyl(phosphanyl)amino]hexanal
CID 146297565
20-(methylamino)icosanal
CID 177224793
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
8-[2-hydroxyethyl(6-hydroxyheptyl)amino]octanal
CID 170759309

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal?
The IUPAC name of 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal (CID 170755119) is 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal.
What is the SMILES notation for 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal?
The canonical SMILES for 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal is CNC1=NS(=O)N=C1NCCCN(CCCCCCCC=O)CCCCCCCC=O.
What is the InChIKey of 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal?
The InChIKey is MFNGPWYNJTZVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3S/c1-23-21-22(26-31(30)25-21)24-15-14-18-27(16-10-6-2-4-8-12-19-28)17-11-7-3-5-9-13-20-29/h19-20H,2-18H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal?
8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal has a molecular weight of 455.67 g/mol, XLogP of 2.96, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-(methylamino)-1-oxo-1,2,5-thiadiazol-3-yl]amino]propyl-(8-oxooctyl)amino]octanal is sourced from PubChem (CID 170755119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).